MMsINC Database Search


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MMsINC code: MMs03883385

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O(CCC)c1ncc2[nH]c3c(c2c1)cccc3

InChI:

InChI=1/C14H14N2O/c1-2-7-17-14-8-11-10-5-3-4-6-12(10)16-13(11)9-15-14/h3-6,8-9,16H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3341 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -3.15394	SlogP: 3.5049	Reactive groups: 0

Topological Properties
Globularity: 0.00957242	Sterimol/B1: 2.37491	Sterimol/B2: 2.37538	Sterimol/B3: 4.02008
Sterimol/B4: 4.60271	Sterimol/L: 16.3693

Surface and Volume Properties
Accessible surface: 465.929	Positive charged surface: 307.86	Negative charged surface: 146.152	Volume: 227.875
Hydrophobic surface: 399.758	Hydrophilic surface: 66.171

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.